2-[6-amino-2-[(3-hydroxy-14-methylpentadecanoyl)amino]hexanoyl]oxyethyl 2-hydroxy-13-methyltetradecanoate

C39H76N2O7 — CID 42607284

IUPAC2-[6-amino-2-[(3-hydroxy-14-methylpentadecanoyl)amino]hexanoyl]oxyethyl 2-hydroxy-13-methyltetradecanoate
SMILESCC(C)CCCCCCCCCCC(O)CC(=O)NC(CCCCN)C(=O)OCCOC(=O)C(O)CCCCCCCCCCC(C)C
InChIInChI=1S/C39H76N2O7/c1-32(2)23-17-13-9-5-7-11-15-19-25-34(42)31-37(44)41-35(26-21-22-28-40)38(45)47-29-30-48-39(46)36(43)27-20-16-12-8-6-10-14-18-24-33(3)4/h32-36,42-43H,5-31,40H2,1-4H3,(H,41,44)
InChIKeyRAKAWZJMWJKWRH-UHFFFAOYSA-N
MW685.04 g/mol
LogP7.91
Rot. Bonds34

About 2-[6-amino-2-[(3-hydroxy-14-methylpentadecanoyl)amino]hexanoyl]oxyethyl 2-hydroxy-13-methyltetradecanoate

2-[6-amino-2-[(3-hydroxy-14-methylpentadecanoyl)amino]hexanoyl]oxyethyl 2-hydroxy-13-methyltetradecanoate (PubChem CID 42607284) has the molecular formula C39H76N2O7 and a molecular weight of 685.04 g/mol. Its IUPAC name is 2-[6-amino-2-[(3-hydroxy-14-methylpentadecanoyl)amino]hexanoyl]oxyethyl 2-hydroxy-13-methyltetradecanoate.

Molecular Properties

Compound Name2-[6-amino-2-[(3-hydroxy-14-methylpentadecanoyl)amino]hexanoyl]oxyethyl 2-hydroxy-13-methyltetradecanoate
PubChem CID42607284
Molecular FormulaC39H76N2O7
Molecular Weight685.04 g/mol
Exact Mass684.57
IUPAC Name2-[6-amino-2-[(3-hydroxy-14-methylpentadecanoyl)amino]hexanoyl]oxyethyl 2-hydroxy-13-methyltetradecanoate
SMILESCC(C)CCCCCCCCCCC(O)CC(=O)NC(CCCCN)C(=O)OCCOC(=O)C(O)CCCCCCCCCCC(C)C
InChIInChI=1S/C39H76N2O7/c1-32(2)23-17-13-9-5-7-11-15-19-25-34(42)31-37(44)41-35(26-21-22-28-40)38(45)47-29-30-48-39(46)36(43)27-20-16-12-8-6-10-14-18-24-33(3)4/h32-36,42-43H,5-31,40H2,1-4H3,(H,41,44)
InChIKeyRAKAWZJMWJKWRH-UHFFFAOYSA-N
XLogP7.91
TPSA148.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds34
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.04
LogP ≤ 57.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-2-[(3-hydroxy-14-methylpentadecanoyl)amino]hexanoyl]oxyethyl 2-hydroxy-13-methyltetradecanoate?
The IUPAC name of 2-[6-amino-2-[(3-hydroxy-14-methylpentadecanoyl)amino]hexanoyl]oxyethyl 2-hydroxy-13-methyltetradecanoate (CID 42607284) is 2-[6-amino-2-[(3-hydroxy-14-methylpentadecanoyl)amino]hexanoyl]oxyethyl 2-hydroxy-13-methyltetradecanoate.
What is the SMILES notation for 2-[6-amino-2-[(3-hydroxy-14-methylpentadecanoyl)amino]hexanoyl]oxyethyl 2-hydroxy-13-methyltetradecanoate?
The canonical SMILES for 2-[6-amino-2-[(3-hydroxy-14-methylpentadecanoyl)amino]hexanoyl]oxyethyl 2-hydroxy-13-methyltetradecanoate is CC(C)CCCCCCCCCCC(O)CC(=O)NC(CCCCN)C(=O)OCCOC(=O)C(O)CCCCCCCCCCC(C)C.
What is the InChIKey of 2-[6-amino-2-[(3-hydroxy-14-methylpentadecanoyl)amino]hexanoyl]oxyethyl 2-hydroxy-13-methyltetradecanoate?
The InChIKey is RAKAWZJMWJKWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H76N2O7/c1-32(2)23-17-13-9-5-7-11-15-19-25-34(42)31-37(44)41-35(26-21-22-28-40)38(45)47-29-30-48-39(46)36(43)27-20-16-12-8-6-10-14-18-24-33(3)4/h32-36,42-43H,5-31,40H2,1-4H3,(H,41,44).
What are the key properties of 2-[6-amino-2-[(3-hydroxy-14-methylpentadecanoyl)amino]hexanoyl]oxyethyl 2-hydroxy-13-methyltetradecanoate?
2-[6-amino-2-[(3-hydroxy-14-methylpentadecanoyl)amino]hexanoyl]oxyethyl 2-hydroxy-13-methyltetradecanoate has a molecular weight of 685.04 g/mol, XLogP of 7.91, 34 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-2-[(3-hydroxy-14-methylpentadecanoyl)amino]hexanoyl]oxyethyl 2-hydroxy-13-methyltetradecanoate is sourced from PubChem (CID 42607284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).